Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J9UB5SWZ2R
EPA CompTox DTXSID50196806

Structure

InChI Key IIHIJFJSXPDTNO-UHFFFAOYSA-N
Smiles COC(=O)C1CCCC1
InChI
InChI=1S/C7H12O2/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.35
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4630-80-2
NORMAN SUSDAT
FDA SRS J9UB5SWZ2R
PubChem 78365
ChemSpider 70735.0